1-(cyclopropylmethyl)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase编号: 400714
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1(c(=O)n(c2c1cc(C(=O)O)cc2)CC1CC1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)Cn1c(=O)n(c2c1cc(cc2)C(=O)O)CC1CC1
• InChI: InChI=1S/C20H25N3O5/c1-12-8-21(9-13(2)28-12)18(24)11-23-17-7-15(19(25)26)5-6-16(17)22(20(23)27)10-14-3-4-14/h5-7,12-14H,3-4,8-11H2,1-2H3,(H,25,26)/t12-,13+
• InChIKey: SCQKIDJTFOZSPF-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-3-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-2-oxo-1,3-benzodiazole-5-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-3-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9753451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1265557
• LogD (pH = 7.4): -1.7664295
• Log P: 1.4066107
• 摩尔折射率: 101.0371 cm^3
• 极化性: 38.71312 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.85
• 极化表面积: 93.77 Å^2
• 可自由旋转的化学键: 5